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Information card for entry 2240928
Preview
| Coordinates | 2240928.cif |
|---|---|
| Structure factors | 2240928.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[Bis(1<i>H</i>-pyrazol-1-yl)methyl]pyridine |
|---|---|
| Formula | C12 H11 N5 |
| Calculated formula | C12 H11 N5 |
| SMILES | C(n1nccc1)(n1nccc1)c1ncccc1 |
| Title of publication | Crystal structure of 2-[bis(1<i>H</i>-pyrazol-1-yl)methyl]pyridine |
| Authors of publication | Son, Kyung-sun; Park, Jong-Eun; Kim, Daeyoung; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o567 |
| a | 7.5723 ± 0.0003 Å |
| b | 8.6376 ± 0.0003 Å |
| c | 9.7354 ± 0.0005 Å |
| α | 97.539 ± 0.002° |
| β | 106.123 ± 0.004° |
| γ | 105.51 ± 0.005° |
| Cell volume | 574.73 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240928.cif 2240928.hkl |
| 152115 | 2015-07-16 | cif/ hkl/ Adding structures of 2240928 via cif-deposit CGI script. |
2240928.cif 2240928.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.